GENERAL INFO

Title: deOxy_structure2_ex1_40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337288
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soisaeng, Nutthakarn
Formula: C41H40O8
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2188.30432421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4717 -0.2897 -0.3049 0.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.7863 -284.6460 -260.1634 -7.5996 7.6337 -20.9914

JOB |

Energies

Energy Value Units
SCF Done: -2188.30432421 Eh
Zero-point correction 0.726509 Eh
Thermal correction to Energy 0.771080 Eh
Thermal correction to Enthalpy 0.772024 Eh
Thermal correction to Gibbs Free Energy 0.641179 Eh
Sum of electronic and zero-point Energies -2187.577815 Eh
Sum of electronic and thermal Energies -2187.533244 Eh
Sum of electronic and thermal Enthalpies -2187.532300 Eh
Sum of electronic and thermal Free Energies -2187.663145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4717 -0.2897 -0.3049 0.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.7863 -284.6460 -260.1634 -7.5996 7.6337 -20.9914

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